Abstract
In this paper, we report the ground state properties i.e. electron momentum density and X-ray structure factors of fcc-copper are presented. The Am241 Compton spectrometer, which uses 59.54 keV gamma-rays, has been used for the Compton profile measurement. To compare the experimental data, the Compton profiles within the framework of linear combination of atomic orbitals (LCAO) method using Hartree–Fock (HF), density functional (DF) and hybrid B3PW schemes embodied in the CRYSTAL06 code have been computed. Among the various theoretical calculations, it is found that the present experimental data is in very good agreement with the hybrid B3PW scheme. A real-space analysis of the experimental Compton profile shows the metal-like behavior of copper The structure factors for copper are computed using hybrid B3PW scheme and compared with available experimental and theoretical data.
Highlights
The transition metals, owing to their partially filled dshell valence electrons, exhibit versatile and useful properties in forming oxides, alloys, ceramics, etc
To compare the experimental data, the Compton profiles within the framework of linear combination of atomic orbitals (LCAO) method using Hartree-Fock (HF), density functional (DF) and hybrid B3PW schemes embodied in the CRYSTAL06 code have been computed
Momentum density of all occupied states of copper has been calculated by Bross [5] using the modified augmented plane wave (MAPW) method
Summary
The transition metals, owing to their partially filled dshell valence electrons, exhibit versatile and useful properties in forming oxides, alloys, ceramics, etc. The Compton profiles of fcc-copper have been measured along the [100], [110] and [111] directions by Eisenberger and Reed [2] using Te123m 160 keV gamma-rays source. Bauer and Schneider [7] reported the band structure calculations of copper and compared with the experiment They found that the significant discrepancies for the Compton profile anisotropies do not originate from inaccurate solutions of the Kohn-Sham self-consistent equations, but from a non-local momentum density correlation correction functional. Wakoh and Yamashita [16] reported the theoretical form factors of 3d transition metals including copper using charge density distributions obtained by the band calculation. Being an observable derived from ground state charge density, we calculate the X-ray structure factors which are compared with the available experimental and theoretical results These have further usage in structure refinement techniques for the experiments to appear in future.
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